#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:45:35 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/77/4087782.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4087782
loop_
_publ_author_name
'Schädle, Dorothea'
'Schädle, Christoph'
'Schneider, David'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Versatile Ln2(μ-NR)2-Imide Platforms for Ligand Exchange and Isoprene
 Polymerization
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4994
_journal_paper_doi               10.1021/acs.organomet.5b00589
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C68 H99.58 La2 N6 O2, 1.5(C6 H6)'
_chemical_formula_sum            'C77 H108.58 La2 N6 O2'
_chemical_formula_weight         1428.10
_chemical_name_systematic        ds362
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.4360(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3418(6)
_cell_length_b                   15.6020(7)
_cell_length_c                   38.1896(18)
_cell_measurement_reflns_used    1187
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.0179
_cell_measurement_theta_min      1.4278
_cell_volume                     7320.6(6)
_computing_cell_refinement       'APEX2 v2012.10-0 (Bruker AXS)'
_computing_data_collection       'COSMO v1.61'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'Ortep3, POV-Ray'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker ApexDuo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'QUAZAR optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            131019
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.41
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2970.6
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         13355
_refine_ls_number_restraints     2120
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0088P)²+17.7247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                10326
_reflns_number_total             13355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00589_si_002.cif
_cod_data_source_block           Compound_11-La
_cod_database_code               4087782
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La La1 0.29286(2) 0.35594(2) 0.39158(2) 0.02821(7) Uani d U . . 1.0 . .
La La2 0.44846(2) 0.19055(2) 0.35700(2) 0.02170(6) Uani d U . . 1.0 . .
O O2 0.5813(2) 0.24899(16) 0.32905(6) 0.0251(6) Uani d U . . 1.0 . .
N N1 0.2898(2) 0.2728(2) 0.34254(8) 0.0206(7) Uani d U . . 1.0 . .
N N2 0.4353(3) 0.2713(2) 0.41043(8) 0.0230(7) Uani d U . . 1.0 . .
N N5 0.4236(3) 0.0226(2) 0.35291(9) 0.0259(8) Uani d U . . 1.0 . .
N N6 0.4016(3) -0.2334(2) 0.31919(8) 0.0352(9) Uani d U . . 1.0 . .
N N3 0.1572(12) 0.3393(8) 0.4441(6) 0.033(3) Uani d U P D 0.487(4) A 1
C C1 0.1309(7) 0.4128(6) 0.4588(2) 0.039(2) Uani d U P D 0.487(4) A 1
H H1 0.1537 0.4648 0.4488 0.046 Uiso calc U P R 0.487(4) A 1
C C2 0.0722(7) 0.4177(7) 0.4879(2) 0.043(2) Uani d U P D 0.487(4) A 1
H H2 0.055 0.472 0.4972 0.051 Uiso calc U P R 0.487(4) A 1
C C3 0.0383(11) 0.3427(9) 0.5035(5) 0.042(2) Uani d U P D 0.487(4) A 1
C C4 0.0602(8) 0.2656(8) 0.4868(2) 0.037(2) Uani d U P D 0.487(4) A 1
H H4 0.0348 0.2127 0.4953 0.045 Uiso calc U P R 0.487(4) A 1
C C5 0.1192(7) 0.2679(7) 0.4580(2) 0.034(2) Uani d U P D 0.487(4) A 1
H H5 0.134 0.2149 0.4472 0.041 Uiso calc U P R 0.487(4) A 1
N N4 -0.006(2) 0.3530(12) 0.5333(5) 0.055(3) Uani d U P . 0.487(4) A 1
C C6 -0.0379(10) 0.4243(9) 0.5497(3) 0.079(4) Uani d U P . 0.487(4) A 1
H H6A -0.0689 0.4082 0.5714 0.118 Uiso calc U P R 0.487(4) A 1
H H6B -0.0929 0.4547 0.5341 0.118 Uiso calc U P R 0.487(4) A 1
H H6C 0.0251 0.4618 0.5553 0.118 Uiso calc U P R 0.487(4) A 1
C C7 -0.0496(11) 0.2616(10) 0.5483(3) 0.078(4) Uani d U P . 0.487(4) A 1
H H7A -0.0218 0.214 0.535 0.117 Uiso calc U P R 0.487(4) A 1
H H7B -0.1294 0.2607 0.5456 0.117 Uiso calc U P R 0.487(4) A 1
H H7C -0.0236 0.2555 0.5733 0.117 Uiso calc U P R 0.487(4) A 1
N N3A 0.1672(12) 0.3549(11) 0.4398(5) 0.026(2) Uani d U P D 0.358(4) A 2
C C1A 0.2202(11) 0.3416(8) 0.4718(3) 0.029(3) Uani d U P D 0.358(4) A 2
H H1A 0.2972 0.3357 0.4734 0.035 Uiso calc U P R 0.358(4) A 2
C C2A 0.1697(10) 0.3360(8) 0.5025(3) 0.031(2) Uani d U P D 0.358(4) A 2
H H2A 0.212 0.3258 0.5242 0.037 Uiso calc U P R 0.358(4) A 2
C C3A 0.0553(13) 0.3454(13) 0.5019(6) 0.032(2) Uani d U P D 0.358(4) A 2
C C4A 0.0028(9) 0.3648(7) 0.4683(3) 0.027(2) Uani d U P D 0.358(4) A 2
H H4A -0.0734 0.3749 0.4658 0.032 Uiso calc U P R 0.358(4) A 2
C C5A 0.0601(9) 0.3694(7) 0.4392(3) 0.027(2) Uani d U P D 0.358(4) A 2
H H5A 0.0213 0.3838 0.4174 0.032 Uiso calc U P R 0.358(4) A 2
N N4A -0.013(2) 0.3326(11) 0.5299(7) 0.034(3) Uani d U P . 0.358(4) A 2
C C6A 0.0571(12) 0.3199(10) 0.5647(3) 0.043(3) Uani d U P . 0.358(4) A 2
H H6A1 0.0099 0.3101 0.5835 0.064 Uiso calc U P R 0.358(4) A 2
H H6A2 0.1015 0.3711 0.57 0.064 Uiso calc U P R 0.358(4) A 2
H H6A3 0.1048 0.2702 0.5628 0.064 Uiso calc U P R 0.358(4) A 2
C C7A -0.1160(10) 0.3470(8) 0.5275(3) 0.036(3) Uani d U P . 0.358(4) A 2
H H7A1 -0.1449 0.332 0.5497 0.054 Uiso calc U P R 0.358(4) A 2
H H7A2 -0.1521 0.3121 0.5084 0.054 Uiso calc U P R 0.358(4) A 2
H H7A3 -0.1297 0.4078 0.5224 0.054 Uiso calc U P R 0.358(4) A 2
N N3B 0.176(3) 0.335(3) 0.4484(19) 0.032(2) Uani d U P D 0.156(4) A 3
C C1B 0.239(3) 0.370(2) 0.4762(8) 0.032(2) Uani d U P D 0.156(4) A 3
H H1B 0.311 0.3869 0.4722 0.038 Uiso calc U P R 0.156(4) A 3
C C2B 0.208(2) 0.383(2) 0.5087(7) 0.032(2) Uani d U P D 0.156(4) A 3
H H2B 0.2555 0.4121 0.5259 0.038 Uiso calc U P R 0.156(4) A 3
C C3B 0.109(2) 0.3546(18) 0.5170(7) 0.032(2) Uani d U P D 0.156(4) A 3
C C4B 0.050(3) 0.308(2) 0.4915(8) 0.032(2) Uani d U P D 0.156(4) A 3
H H4B -0.0175 0.284 0.4964 0.038 Uiso calc U P R 0.156(4) A 3
C C5B 0.085(3) 0.297(2) 0.4597(8) 0.032(2) Uani d U P D 0.156(4) A 3
H H5B 0.0447 0.259 0.4438 0.038 Uiso calc U P R 0.156(4) A 3
N N4B 0.075(2) 0.3651(17) 0.5504(6) 0.032(2) Uani d U P . 0.156(4) A 3
C C6B 0.127(2) 0.4290(18) 0.5746(7) 0.032(2) Uani d U P . 0.156(4) A 3
H H6B1 0.0935 0.4278 0.5968 0.047 Uiso calc U P R 0.156(4) A 3
H H6B2 0.1186 0.4861 0.5641 0.047 Uiso calc U P R 0.156(4) A 3
H H6B3 0.205 0.4156 0.5792 0.047 Uiso calc U P R 0.156(4) A 3
C C7B -0.031(3) 0.324(2) 0.5568(8) 0.032(2) Uani d U P . 0.156(4) A 3
H H7B1 -0.0468 0.3356 0.581 0.047 Uiso calc U P R 0.156(4) A 3
H H7B2 -0.0256 0.262 0.5532 0.047 Uiso calc U P R 0.156(4) A 3
H H7B3 -0.0889 0.3476 0.5403 0.047 Uiso calc U P R 0.156(4) A 3
C C8 0.1089(3) 0.0972(3) 0.30717(12) 0.0321(10) Uani d U . . 1.0 . .
H H8 0.0558 0.0596 0.3151 0.039 Uiso calc U . R 1.0 . .
C C9 0.1386(3) 0.0890(3) 0.27325(12) 0.0387(12) Uani d U . . 1.0 . .
H H9 0.1063 0.046 0.258 0.046 Uiso calc U . R 1.0 . .
C C10 0.2152(3) 0.1436(3) 0.26180(11) 0.0339(10) Uani d U . . 1.0 . .
H H10 0.2338 0.1384 0.2383 0.041 Uiso calc U . R 1.0 . .
C C11 0.2665(3) 0.2064(2) 0.28348(10) 0.0230(9) Uani d U . . 1.0 . .
C C12 0.2377(3) 0.2156(2) 0.31900(9) 0.0207(8) Uani d U . . 1.0 . .
C C13 0.1553(3) 0.1594(2) 0.32978(10) 0.0226(9) Uani d U . . 1.0 . .
C C14 0.3440(3) 0.2701(3) 0.26930(10) 0.0275(10) Uani d U . . 1.0 . .
H H14 0.4052 0.2797 0.288 0.033 Uiso calc U . R 1.0 . .
C C15 0.2855(4) 0.3557(3) 0.26248(12) 0.0445(12) Uani d U . . 1.0 . .
H H15A 0.2559 0.3751 0.2841 0.067 Uiso calc U . R 1.0 . .
H H15B 0.226 0.3486 0.2438 0.067 Uiso calc U . R 1.0 . .
H H15C 0.3371 0.3984 0.2552 0.067 Uiso calc U . R 1.0 . .
C C16 0.3933(4) 0.2418(3) 0.23595(11) 0.0408(12) Uani d U . . 1.0 . .
H H16A 0.3357 0.2378 0.2165 0.061 Uiso calc U . R 1.0 . .
H H16B 0.4279 0.1856 0.2399 0.061 Uiso calc U . R 1.0 . .
H H16C 0.4478 0.2837 0.2301 0.061 Uiso calc U . R 1.0 . .
C C17 0.1138(3) 0.1734(3) 0.36538(10) 0.0282(10) Uani d U . . 1.0 . .
H H17 0.1785 0.1855 0.3825 0.034 Uiso calc U . R 1.0 . .
C C18 0.0541(4) 0.0977(3) 0.37970(12) 0.0494(14) Uani d U . . 1.0 . .
H H18A 0.101 0.0469 0.3805 0.074 Uiso calc U . R 1.0 . .
H H18B -0.0126 0.0864 0.3644 0.074 Uiso calc U . R 1.0 . .
H H18C 0.0355 0.111 0.4035 0.074 Uiso calc U . R 1.0 . .
C C19 0.0421(4) 0.2535(3) 0.36366(11) 0.0411(12) Uani d U . . 1.0 . .
H H19A -0.0246 0.2425 0.3483 0.062 Uiso calc U . R 1.0 . .
H H19B 0.0817 0.3014 0.3543 0.062 Uiso calc U . R 1.0 . .
H H19C 0.0233 0.2678 0.3873 0.062 Uiso calc U . R 1.0 . .
C C20 0.5404(4) 0.0777(3) 0.45871(11) 0.0431(13) Uani d U . . 1.0 . .
H H20 0.5128 0.0285 0.4696 0.052 Uiso calc U . R 1.0 . .
C C21 0.6513(4) 0.0847(3) 0.45697(12) 0.0452(13) Uani d U . . 1.0 . .
H H21 0.6992 0.0407 0.466 0.054 Uiso calc U . R 1.0 . .
C C22 0.6909(4) 0.1571(3) 0.44181(11) 0.0368(11) Uani d U . . 1.0 . .
H H22 0.7673 0.1628 0.441 0.044 Uiso calc U . R 1.0 . .
C C23 0.6233(3) 0.2217(3) 0.42768(10) 0.0280(10) Uani d U . . 1.0 . .
C C24 0.5070(3) 0.2144(3) 0.42809(9) 0.0242(9) Uani d U . . 1.0 . .
C C25 0.4679(3) 0.1398(3) 0.44519(10) 0.0304(10) Uani d U . . 1.0 . .
C C26 0.6713(3) 0.3035(3) 0.41453(11) 0.0298(10) Uani d U . . 1.0 . .
H H26 0.6226 0.3234 0.3937 0.036 Uiso calc U . R 1.0 . .
C C27 0.6697(4) 0.3722(3) 0.44301(14) 0.0599(16) Uani d U . . 1.0 . .
H H27A 0.6951 0.4268 0.434 0.09 Uiso calc U . R 1.0 . .
H H27B 0.7176 0.3549 0.4637 0.09 Uiso calc U . R 1.0 . .
H H27C 0.5953 0.3791 0.4495 0.09 Uiso calc U . R 1.0 . .
C C28 0.7857(3) 0.2952(3) 0.40299(11) 0.0334(11) Uani d U . . 1.0 . .
H H28A 0.7865 0.2504 0.385 0.05 Uiso calc U . R 1.0 . .
H H28B 0.8366 0.28 0.4233 0.05 Uiso calc U . R 1.0 . .
H H28C 0.8077 0.3499 0.3932 0.05 Uiso calc U . R 1.0 . .
C C29 0.3486(3) 0.1310(3) 0.45115(10) 0.0309(10) Uani d U . . 1.0 . .
H H29 0.3079 0.1776 0.4376 0.037 Uiso calc U . R 1.0 . .
C C30 0.3336(4) 0.1443(3) 0.48996(11) 0.0408(12) Uani d U . . 1.0 . .
H H30A 0.3599 0.2014 0.4973 0.061 Uiso calc U . R 1.0 . .
H H30B 0.3749 0.1007 0.504 0.061 Uiso calc U . R 1.0 . .
H H30C 0.2562 0.1394 0.4935 0.061 Uiso calc U . R 1.0 . .
C C31 0.2989(4) 0.0462(3) 0.43868(12) 0.0481(14) Uani d U . . 1.0 . .
H H31A 0.3364 -0.0007 0.4519 0.072 Uiso calc U . R 1.0 . .
H H31B 0.3067 0.039 0.4136 0.072 Uiso calc U . R 1.0 . .
H H31C 0.2215 0.0455 0.4425 0.072 Uiso calc U . R 1.0 . .
C C32 0.3595(3) -0.0028(3) 0.32419(10) 0.0251(9) Uani d U . . 1.0 . .
H H32 0.3185 0.0401 0.3112 0.03 Uiso calc U . R 1.0 . .
C C33 0.3488(3) -0.0848(3) 0.31226(10) 0.0262(9) Uani d U . . 1.0 . .
H H33 0.3013 -0.0974 0.2919 0.031 Uiso calc U . R 1.0 . .
C C34 0.4083(3) -0.1508(3) 0.33021(10) 0.0277(9) Uani d U . . 1.0 . .
C C35 0.4770(3) -0.1251(3) 0.36027(10) 0.0283(10) Uani d U . . 1.0 . .
H H35 0.5204 -0.1663 0.3735 0.034 Uiso calc U . R 1.0 . .
C C36 0.4807(3) -0.0413(3) 0.37014(10) 0.0280(10) Uani d U . . 1.0 . .
H H36 0.5266 -0.0265 0.3906 0.034 Uiso calc U . R 1.0 . .
C C37 0.3246(4) -0.2561(3) 0.28932(11) 0.0414(12) Uani d U . . 1.0 . .
H H37A 0.3404 -0.2225 0.2687 0.062 Uiso calc U . R 1.0 . .
H H37B 0.2504 -0.2438 0.295 0.062 Uiso calc U . R 1.0 . .
H H37C 0.3313 -0.3173 0.2842 0.062 Uiso calc U . R 1.0 . .
C C38 0.4614(4) -0.3013(3) 0.33860(11) 0.0427(12) Uani d U . . 1.0 . .
H H38A 0.4379 -0.3048 0.3624 0.064 Uiso calc U . R 1.0 . .
H H38B 0.5395 -0.2887 0.3401 0.064 Uiso calc U . R 1.0 . .
H H38C 0.447 -0.356 0.3264 0.064 Uiso calc U . R 1.0 . .
O O1 0.2734(18) 0.5087(9) 0.3880(5) 0.026(3) Uani d U P . 0.573(18) A 1
C C39 0.2551(13) 0.5952(7) 0.3862(3) 0.022(2) Uani d U P . 0.573(18) A 1
C C40 0.3139(11) 0.6526(9) 0.4109(3) 0.030(2) Uani d U P . 0.573(18) A 1
C C41 0.2891(12) 0.7397(7) 0.4078(3) 0.032(2) Uani d U P . 0.573(18) A 1
H H41 0.3281 0.7787 0.4234 0.038 Uiso calc U P R 0.573(18) A 1
C C42 0.2107(10) 0.7720(7) 0.3830(3) 0.031(2) Uani d U P . 0.573(18) A 1
C C43 0.1535(10) 0.7162(7) 0.3600(3) 0.027(2) Uani d U P . 0.573(18) A 1
H H43 0.0985 0.738 0.3433 0.033 Uiso calc U P R 0.573(18) A 1
C C44 0.1754(10) 0.6284(8) 0.3610(3) 0.0232(19) Uani d U P . 0.573(18) A 1
C C45 0.3979(12) 0.6195(9) 0.4398(4) 0.039(3) Uani d U P . 0.573(18) A 1
C C46 0.3421(14) 0.5567(10) 0.4635(3) 0.061(4) Uani d U P . 0.573(18) A 1
H H46A 0.3955 0.5353 0.482 0.092 Uiso calc U P R 0.573(18) A 1
H H46B 0.3117 0.5085 0.4493 0.092 Uiso calc U P R 0.573(18) A 1
H H46C 0.2834 0.5864 0.4742 0.092 Uiso calc U P R 0.573(18) A 1
C C47 0.4927(14) 0.5758(12) 0.4241(5) 0.042(3) Uani d U P . 0.573(18) A 1
H H47A 0.5452 0.5552 0.443 0.064 Uiso calc U P R 0.573(18) A 1
H H47B 0.5282 0.6168 0.4095 0.064 Uiso calc U P R 0.573(18) A 1
H H47C 0.4654 0.5271 0.4095 0.064 Uiso calc U P R 0.573(18) A 1
C C48 0.4495(13) 0.6928(11) 0.4631(4) 0.055(4) Uani d U P . 0.573(18) A 1
H H48A 0.5027 0.6688 0.4811 0.083 Uiso calc U P R 0.573(18) A 1
H H48B 0.3925 0.7229 0.4744 0.083 Uiso calc U P R 0.573(18) A 1
H H48C 0.4861 0.7331 0.4484 0.083 Uiso calc U P R 0.573(18) A 1
C C49 0.1869(11) 0.8680(7) 0.3817(4) 0.047(3) Uani d U P . 0.573(18) A 1
H H49A 0.2346 0.8973 0.3999 0.071 Uiso calc U P R 0.573(18) A 1
H H49B 0.1108 0.8779 0.3858 0.071 Uiso calc U P R 0.573(18) A 1
H H49C 0.2001 0.8905 0.3585 0.071 Uiso calc U P R 0.573(18) A 1
C C50 0.1094(12) 0.5701(9) 0.3350(3) 0.029(2) Uani d U P . 0.573(18) A 1
C C51 0.0273(12) 0.6195(9) 0.3094(3) 0.047(3) Uani d U P . 0.573(18) A 1
H H51A -0.0125 0.579 0.2933 0.07 Uiso calc U P R 0.573(18) A 1
H H51B 0.0666 0.6605 0.2958 0.07 Uiso calc U P R 0.573(18) A 1
H H51C -0.0242 0.6504 0.3228 0.07 Uiso calc U P R 0.573(18) A 1
C C52 0.0449(12) 0.5048(9) 0.3541(3) 0.032(3) Uani d U P . 0.573(18) A 1
H H52A 0.0038 0.4679 0.3368 0.048 Uiso calc U P R 0.573(18) A 1
H H52B -0.0057 0.5348 0.3682 0.048 Uiso calc U P R 0.573(18) A 1
H H52C 0.0949 0.4698 0.3695 0.048 Uiso calc U P R 0.573(18) A 1
C C53 0.1904(14) 0.5243(10) 0.3120(4) 0.041(3) Uani d U P . 0.573(18) A 1
H H53A 0.1499 0.486 0.2952 0.061 Uiso calc U P R 0.573(18) A 1
H H53B 0.243 0.4909 0.3273 0.061 Uiso calc U P R 0.573(18) A 1
H H53C 0.229 0.5674 0.2993 0.061 Uiso calc U P R 0.573(18) A 1
O O1A 0.290(2) 0.4957(13) 0.3949(7) 0.023(3) Uani d U P . 0.427(18) A 2
C C39A 0.2675(14) 0.5783(11) 0.3952(4) 0.017(2) Uani d U P . 0.427(18) A 2
C C40A 0.3314(15) 0.6327(9) 0.4184(4) 0.021(2) Uani d U P . 0.427(18) A 2
C C41A 0.3082(13) 0.7198(10) 0.4189(4) 0.024(2) Uani d U P . 0.427(18) A 2
H H41A 0.3512 0.7554 0.4349 0.028 Uiso calc U P R 0.427(18) A 2
C C42A 0.2258(13) 0.7572(9) 0.3971(4) 0.024(2) Uani d U P . 0.427(18) A 2
C C43A 0.1627(12) 0.7037(9) 0.3735(4) 0.023(3) Uani d U P . 0.427(18) A 2
C C44A 0.1801(13) 0.6156(10) 0.3727(4) 0.020(2) Uani d U P . 0.427(18) A 2
C C45A 0.4281(14) 0.5960(11) 0.4422(5) 0.028(3) Uani d U P . 0.427(18) A 2
C C46A 0.3914(12) 0.5279(10) 0.4684(3) 0.028(3) Uani d U P . 0.427(18) A 2
H H46D 0.3383 0.5536 0.4828 0.042 Uiso calc U P R 0.427(18) A 2
H H46E 0.4548 0.5081 0.4837 0.042 Uiso calc U P R 0.427(18) A 2
H H46F 0.3581 0.4792 0.4552 0.042 Uiso calc U P R 0.427(18) A 2
C C47A 0.5124(17) 0.5555(15) 0.4200(6) 0.034(4) Uani d U P . 0.427(18) A 2
H H47D 0.5729 0.5323 0.4357 0.05 Uiso calc U P R 0.427(18) A 2
H H47E 0.5399 0.5992 0.4047 0.05 Uiso calc U P R 0.427(18) A 2
H H47F 0.4781 0.5091 0.4056 0.05 Uiso calc U P R 0.427(18) A 2
C C48A 0.4867(17) 0.6651(11) 0.4661(5) 0.040(4) Uani d U P . 0.427(18) A 2
H H48D 0.4337 0.694 0.4796 0.06 Uiso calc U P R 0.427(18) A 2
H H48E 0.5206 0.7073 0.4516 0.06 Uiso calc U P R 0.427(18) A 2
H H48F 0.5428 0.6379 0.4823 0.06 Uiso calc U P R 0.427(18) A 2
C C49A 0.1975(12) 0.8520(9) 0.3986(4) 0.033(3) Uani d U P . 0.427(18) A 2
H H49D 0.1371 0.8648 0.3808 0.049 Uiso calc U P R 0.427(18) A 2
H H49E 0.2611 0.8863 0.3939 0.049 Uiso calc U P R 0.427(18) A 2
H H49F 0.1761 0.8661 0.422 0.049 Uiso calc U P R 0.427(18) A 2
C C50A 0.1055(14) 0.5581(11) 0.3469(4) 0.025(3) Uani d U P . 0.427(18) A 2
C C51A 0.0213(13) 0.6105(10) 0.3243(5) 0.033(3) Uani d U P . 0.427(18) A 2
H H51D 0.0585 0.6515 0.3101 0.049 Uiso calc U P R 0.427(18) A 2
H H51E -0.0248 0.6416 0.3395 0.049 Uiso calc U P R 0.427(18) A 2
H H51F -0.0239 0.572 0.3087 0.049 Uiso calc U P R 0.427(18) A 2
C C52A 0.0419(14) 0.4948(10) 0.3680(5) 0.027(3) Uani d U P . 0.427(18) A 2
H H52D 0.0931 0.4596 0.383 0.04 Uiso calc U P R 0.427(18) A 2
H H52E -0.0031 0.4578 0.3518 0.04 Uiso calc U P R 0.427(18) A 2
H H52F -0.005 0.5268 0.3827 0.04 Uiso calc U P R 0.427(18) A 2
C C53A 0.1687(15) 0.5100(13) 0.3206(5) 0.025(3) Uani d U P . 0.427(18) A 2
H H53D 0.2074 0.5512 0.3069 0.037 Uiso calc U P R 0.427(18) A 2
H H53E 0.1179 0.4767 0.3046 0.037 Uiso calc U P R 0.427(18) A 2
H H53F 0.2212 0.4713 0.3332 0.037 Uiso calc U P R 0.427(18) A 2
C C54 0.6701(3) 0.2698(3) 0.31292(9) 0.0225(9) Uani d U . . 1.0 . .
C C55 0.6963(3) 0.3561(2) 0.30608(9) 0.0236(9) Uani d U . . 1.0 . .
C C56 0.7913(3) 0.3714(3) 0.29001(10) 0.0269(9) Uani d U . . 1.0 . .
H H56 0.8093 0.4292 0.2853 0.032 Uiso calc U . R 1.0 . .
C C57 0.8609(3) 0.3078(3) 0.28047(10) 0.0270(9) Uani d U . . 1.0 . .
C C58 0.8319(3) 0.2234(3) 0.28697(9) 0.0243(9) Uani d U . . 1.0 . .
H H58 0.8777 0.1785 0.2803 0.029 Uiso calc U . R 1.0 . .
C C59 0.7389(3) 0.2026(2) 0.30274(9) 0.0218(9) Uani d U . . 1.0 . .
C C60 0.6277(3) 0.4365(2) 0.31359(10) 0.0259(9) Uani d U . . 1.0 . .
C C61 0.5902(4) 0.4792(3) 0.27816(10) 0.0354(11) Uani d U . . 1.0 . .
H H61A 0.5463 0.5299 0.2823 0.053 Uiso calc U . R 1.0 . .
H H61B 0.5464 0.4385 0.2633 0.053 Uiso calc U . R 1.0 . .
H H61C 0.6539 0.4964 0.2664 0.053 Uiso calc U . R 1.0 . .
C C62 0.6996(4) 0.4996(3) 0.33637(12) 0.0404(12) Uani d U . . 1.0 . .
H H62A 0.7243 0.4724 0.3588 0.061 Uiso calc U . R 1.0 . .
H H62B 0.6575 0.5512 0.3407 0.061 Uiso calc U . R 1.0 . .
H H62C 0.7628 0.5155 0.3241 0.061 Uiso calc U . R 1.0 . .
C C63 0.5244(3) 0.4228(3) 0.33234(10) 0.0309(10) Uani d U . . 1.0 . .
H H63A 0.5439 0.3969 0.3555 0.046 Uiso calc U . R 1.0 . .
H H63B 0.4746 0.3846 0.3182 0.046 Uiso calc U . R 1.0 . .
H H63C 0.4887 0.4781 0.3353 0.046 Uiso calc U . R 1.0 . .
C C64 0.9634(4) 0.3278(3) 0.26348(12) 0.0401(12) Uani d U . . 1.0 . .
H H64A 0.979 0.3893 0.2656 0.06 Uiso calc U . R 1.0 . .
H H64B 0.9536 0.3119 0.2386 0.06 Uiso calc U . R 1.0 . .
H H64C 1.0243 0.2953 0.2753 0.06 Uiso calc U . R 1.0 . .
C C65 0.7110(3) 0.1077(2) 0.30878(10) 0.0238(9) Uani d U . . 1.0 . .
C C66 0.6000(3) 0.0842(3) 0.28863(10) 0.0262(9) Uani d U . . 1.0 . .
H H66A 0.579 0.0263 0.2952 0.039 Uiso calc U . R 1.0 . .
H H66B 0.6064 0.0863 0.2633 0.039 Uiso calc U . R 1.0 . .
H H66C 0.5446 0.1252 0.2947 0.039 Uiso calc U . R 1.0 . .
C C67 0.7935(3) 0.0456(2) 0.29511(11) 0.0289(10) Uani d U . . 1.0 . .
H H67A 0.772 -0.0135 0.2997 0.043 Uiso calc U . R 1.0 . .
H H67B 0.8658 0.0568 0.3071 0.043 Uiso calc U . R 1.0 . .
H H67C 0.7954 0.0538 0.2697 0.043 Uiso calc U . R 1.0 . .
C C68 0.7113(3) 0.0884(3) 0.34841(10) 0.0276(10) Uani d U . . 1.0 . .
H H68A 0.7855 0.0939 0.3598 0.041 Uiso calc U . R 1.0 . .
H H68B 0.685 0.03 0.3516 0.041 Uiso calc U . R 1.0 . .
H H68C 0.6636 0.1292 0.359 0.041 Uiso calc U . R 1.0 . .
C C1S 1.0135(5) -0.0339(5) 0.46792(16) 0.0772(17) Uani d U . . 1.0 . .
H H1S 1.0242 -0.058 0.4457 0.093 Uiso calc U . R 1.0 . .
C C2S 0.9433(5) 0.0269(5) 0.46999(17) 0.0825(17) Uani d U . . 1.0 . .
H H2S 0.9024 0.0464 0.4492 0.099 Uiso calc U . R 1.0 . .
C C3S 0.9264(6) 0.0643(5) 0.50194(19) 0.098(2) Uani d U . . 1.0 . .
H H3S 0.8753 0.1095 0.5032 0.117 Uiso calc U . R 1.0 . .
C C4S 0.7790(7) 0.7455(5) 0.3607(2) 0.069(3) Uani d U P G 0.508(9) B 1
H H4S 0.7757 0.6966 0.3458 0.083 Uiso calc U P R 0.508(9) B 1
C C5S 0.8437(7) 0.8150(6) 0.3534(2) 0.079(3) Uani d U P G 0.508(9) B 1
H H5S 0.8847 0.8135 0.3336 0.094 Uiso calc U P R 0.508(9) B 1
C C6S 0.8484(7) 0.8866(5) 0.3751(3) 0.075(3) Uani d U P G 0.508(9) B 1
H H6S 0.8927 0.9341 0.3701 0.09 Uiso calc U P R 0.508(9) B 1
C C7S 0.7885(7) 0.8888(6) 0.4041(2) 0.078(3) Uani d U P G 0.508(9) B 1
H H7S 0.7917 0.9378 0.419 0.094 Uiso calc U P R 0.508(9) B 1
C C8S 0.7237(7) 0.8193(7) 0.4114(2) 0.085(3) Uani d U P G 0.508(9) B 1
H H8S 0.6828 0.8208 0.4312 0.102 Uiso calc U P R 0.508(9) B 1
C C9S 0.7190(7) 0.7477(6) 0.3897(3) 0.082(3) Uani d U P G 0.508(9) B 1
H H9S 0.6748 0.7002 0.3947 0.099 Uiso calc U P R 0.508(9) B 1
C C9L 0.7603(7) 0.6969(5) 0.4027(2) 0.068(3) Uani d U P G 0.492(9) B 2
H H9L 0.7421 0.6392 0.4075 0.082 Uiso calc U P R 0.492(9) B 2
C C8L 0.7438(6) 0.7610(6) 0.4269(2) 0.068(3) Uani d U P G 0.492(9) B 2
H H8L 0.7144 0.747 0.4483 0.081 Uiso calc U P R 0.492(9) B 2
C C7L 0.7703(7) 0.8454(5) 0.4199(2) 0.062(3) Uani d U P G 0.492(9) B 2
H H7L 0.7591 0.8892 0.4364 0.074 Uiso calc U P R 0.492(9) B 2
C C6L 0.8134(8) 0.8658(4) 0.3886(2) 0.061(3) Uani d U P G 0.492(9) B 2
H H6L 0.8315 0.9235 0.3837 0.073 Uiso calc U P R 0.492(9) B 2
C C5L 0.8299(7) 0.8017(6) 0.36434(19) 0.065(3) Uani d U P G 0.492(9) B 2
H H5L 0.8593 0.8157 0.343 0.078 Uiso calc U P R 0.492(9) B 2
C C4L 0.8033(7) 0.7173(5) 0.3714(2) 0.068(3) Uani d U P G 0.492(9) B 2
H H4L 0.8146 0.6735 0.3548 0.082 Uiso calc U P R 0.492(9) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
O1A La1 N2 . 125.4(7)
O1A La1 N1 . 128.1(7)
N2 La1 N1 . 83.17(11)
N2 La1 O1 . 132.0(5)
N1 La1 O1 . 121.7(5)
O1A La1 N3A . 87.2(9)
N2 La1 N3A . 106.1(3)
N1 La1 N3A . 129.4(4)
N2 La1 N3B . 97.4(11)
N1 La1 N3B . 128.0(8)
N2 La1 N3 . 102.8(3)
N1 La1 N3 . 125.8(3)
O1 La1 N3 . 94.1(7)
O1A La1 La2 . 139.4(8)
N2 La1 La2 . 42.38(8)
N1 La1 La2 . 41.07(8)
O1 La1 La2 . 139.2(6)
N3A La1 La2 . 131.3(4)
N3B La1 La2 . 123.6(11)
N3 La1 La2 . 126.4(3)
O2 La2 N1 . 107.22(10)
O2 La2 N2 . 107.56(10)
N1 La2 N2 . 78.10(10)
O2 La2 N5 . 117.59(10)
N1 La2 N5 . 115.85(10)
N2 La2 N5 . 123.38(10)
O2 La2 C24 . 106.17(10)
N1 La2 C24 . 106.86(11)
N2 La2 C24 . 29.97(11)
N5 La2 C24 . 102.09(11)
O2 La2 C12 . 111.84(10)
N1 La2 C12 . 28.39(10)
N2 La2 C12 . 103.00(11)
N5 La2 C12 . 90.61(10)
C24 La2 C12 . 127.95(11)
O2 La2 La1 . 109.20(7)
N1 La2 La1 . 39.24(7)
N2 La2 La1 . 39.12(8)
N5 La2 La1 . 132.85(7)
C24 La2 La1 . 68.73(9)
C12 La2 La1 . 66.04(7)
C54 O2 La2 . 169.4(2)
C12 N1 La1 . 150.9(3)
C12 N1 La2 . 97.2(2)
La1 N1 La2 . 99.70(11)
C24 N2 La1 . 166.5(3)
C24 N2 La2 . 89.2(2)
La1 N2 La2 . 98.50(11)
C32 N5 C36 . 114.6(3)
C32 N5 La2 . 113.3(2)
C36 N5 La2 . 130.5(3)
C34 N6 C38 . 121.4(4)
C34 N6 C37 . 119.4(3)
C38 N6 C37 . 118.9(4)
C1 N3 C5 . 116.3(18)
C1 N3 La1 . 114.7(10)
C5 N3 La1 . 129.0(11)
N3 C1 C2 . 123.6(12)
C1 C2 C3 . 119.8(11)
N4 C3 C2 . 115.6(14)
N4 C3 C4 . 127.5(14)
C2 C3 C4 . 116.7(15)
C5 C4 C3 . 118.7(11)
N3 C5 C4 . 124.7(13)
C3 N4 C6 . 131.3(18)
C3 N4 C7 . 111.8(14)
C6 N4 C7 . 115.8(16)
C5A N3A C1A . 115.7(16)
C5A N3A La1 . 131.5(11)
C1A N3A La1 . 112.6(10)
N3A C1A C2A . 124.1(13)
C1A C2A C3A . 120.5(13)
C4A C3A C2A . 114.1(18)
C4A C3A N4A . 117.1(17)
C2A C3A N4A . 128.7(19)
C5A C4A C3A . 121.2(12)
N3A C5A C4A . 124.1(12)
C7A N4A C3A . 124.(2)
C7A N4A C6A . 124.0(19)
C3A N4A C6A . 110.(2)
C1B N3B C5B . 111.(6)
C1B N3B La1 . 105.(3)
C5B N3B La1 . 144.(3)
C2B C1B N3B . 126.(4)
C1B C2B C3B . 120.(3)
C4B C3B C2B . 116.(3)
C4B C3B N4B . 122.(2)
C2B C3B N4B . 122.(2)
C5B C4B C3B . 121.(3)
C4B C5B N3B . 125.(4)
C3B N4B C6B . 120.(2)
C3B N4B C7B . 116.(2)
C6B N4B C7B . 122.(2)
C9 C8 C13 . 121.2(4)
C10 C9 C8 . 119.4(4)
C9 C10 C11 . 122.2(4)
C10 C11 C12 . 119.3(4)
C10 C11 C14 . 121.0(4)
C12 C11 C14 . 119.4(3)
N1 C12 C13 . 120.5(3)
N1 C12 C11 . 122.4(4)
C13 C12 C11 . 117.0(3)
N1 C12 La2 . 54.40(18)
C13 C12 La2 . 113.8(2)
C11 C12 La2 . 99.7(2)
C8 C13 C12 . 120.8(4)
C8 C13 C17 . 120.4(4)
C12 C13 C17 . 118.7(3)
C11 C14 C16 . 115.0(4)
C11 C14 C15 . 109.3(3)
C16 C14 C15 . 109.2(3)
C13 C17 C18 . 115.3(4)
C13 C17 C19 . 108.8(3)
C18 C17 C19 . 110.6(4)
C21 C20 C25 . 122.3(4)
C22 C21 C20 . 118.5(4)
C21 C22 C23 . 122.3(4)
C22 C23 C24 . 120.1(4)
C22 C23 C26 . 120.1(4)
C24 C23 C26 . 119.5(4)
N2 C24 C25 . 120.9(3)
N2 C24 C23 . 122.4(3)
C25 C24 C23 . 116.5(4)
N2 C24 La2 . 60.81(18)
C25 C24 La2 . 105.6(2)
C23 C24 La2 . 99.7(2)
C20 C25 C24 . 120.1(4)
C20 C25 C29 . 118.9(4)
C24 C25 C29 . 120.9(4)
C23 C26 C28 . 115.3(4)
C23 C26 C27 . 108.9(3)
C28 C26 C27 . 109.9(3)
C31 C29 C25 . 113.7(4)
C31 C29 C30 . 110.0(3)
C25 C29 C30 . 110.0(3)
N5 C32 C33 . 125.4(4)
C32 C33 C34 . 119.8(4)
N6 C34 C33 . 122.1(4)
N6 C34 C35 . 122.3(4)
C33 C34 C35 . 115.6(4)
C36 C35 C34 . 119.9(4)
N5 C36 C35 . 124.8(4)
C39 O1 La1 . 176.2(17)
O1 C39 C44 . 119.9(11)
O1 C39 C40 . 120.5(11)
C44 C39 C40 . 119.5(9)
C41 C40 C39 . 117.1(9)
C41 C40 C45 . 121.2(10)
C39 C40 C45 . 121.7(9)
C42 C41 C40 . 123.2(10)
C41 C42 C43 . 119.2(9)
C41 C42 C49 . 120.0(9)
C43 C42 C49 . 120.8(9)
C42 C43 C44 . 120.9(9)
C43 C44 C39 . 120.1(9)
C43 C44 C50 . 118.5(9)
C39 C44 C50 . 121.4(9)
C47 C45 C40 . 111.0(10)
C47 C45 C46 . 110.5(11)
C40 C45 C46 . 109.1(10)
C47 C45 C48 . 105.5(10)
C40 C45 C48 . 112.2(9)
C46 C45 C48 . 108.4(11)
C52 C50 C44 . 111.0(8)
C52 C50 C51 . 107.2(9)
C44 C50 C51 . 113.1(10)
C52 C50 C53 . 110.8(9)
C44 C50 C53 . 107.9(11)
C51 C50 C53 . 106.7(9)
C39A O1A La1 . 168.(2)
O1A C39A C40A . 119.0(14)
O1A C39A C44A . 122.6(15)
C40A C39A C44A . 118.4(12)
C41A C40A C39A . 119.5(12)
C41A C40A C45A . 120.4(13)
C39A C40A C45A . 120.1(11)
C42A C41A C40A . 123.2(13)
C41A C42A C43A . 117.8(11)
C41A C42A C49A . 123.1(12)
C43A C42A C49A . 119.0(12)
C44A C43A C42A . 121.5(11)
C43A C44A C39A . 119.6(12)
C43A C44A C50A . 119.8(12)
C39A C44A C50A . 120.6(12)
C47A C45A C40A . 110.8(13)
C47A C45A C48A . 108.0(13)
C40A C45A C48A . 112.4(11)
C47A C45A C46A . 109.1(12)
C40A C45A C46A . 112.1(11)
C48A C45A C46A . 104.1(13)
C51A C50A C53A . 104.8(12)
C51A C50A C52A . 106.7(11)
C53A C50A C52A . 110.4(11)
C51A C50A C44A . 112.2(12)
C53A C50A C44A . 112.9(13)
C52A C50A C44A . 109.7(10)
O2 C54 C55 . 121.6(4)
O2 C54 C59 . 118.6(3)
C55 C54 C59 . 119.8(4)
C56 C55 C54 . 117.4(4)
C56 C55 C60 . 116.0(3)
C54 C55 C60 . 126.5(4)
C57 C56 C55 . 124.2(4)
C56 C57 C58 . 117.0(4)
C56 C57 C64 . 122.1(4)
C58 C57 C64 . 120.8(4)
C59 C58 C57 . 122.5(4)
C58 C59 C54 . 119.1(4)
C58 C59 C65 . 119.8(3)
C54 C59 C65 . 121.2(3)
C63 C60 C62 . 106.6(3)
C63 C60 C61 . 106.0(3)
C62 C60 C61 . 109.3(3)
C63 C60 C55 . 117.6(3)
C62 C60 C55 . 109.0(3)
C61 C60 C55 . 108.1(3)
C67 C65 C59 . 113.0(3)
C67 C65 C68 . 105.7(3)
C59 C65 C68 . 110.7(3)
C67 C65 C66 . 105.4(3)
C59 C65 C66 . 110.6(3)
C68 C65 C66 . 111.1(3)
C2S C1S C3S 3_756 120.5(7)
C1S C2S C3S . 121.4(7)
C2S C3S C1S 3_756 118.1(7)
C5S C4S C9S . 120.0
C6S C5S C4S . 120.0
C5S C6S C7S . 120.0
C8S C7S C6S . 120.0
C7S C8S C9S . 120.0
C8S C9S C4S . 120.0
C8L C9L C4L . 120.0
C9L C8L C7L . 120.0
C6L C7L C8L . 120.0
C7L C6L C5L . 120.0
C4L C5L C6L . 120.0
C5L C4L C9L . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
La1 O1A . 2.18(2)
La1 N2 . 2.262(3)
La1 N1 . 2.275(3)
La1 O1 . 2.398(13)
La1 N3A . 2.517(18)
La1 N3B . 2.73(7)
La1 N3 . 2.75(2)
La1 La2 . 3.5454(4)
La2 O2 . 2.234(3)
La2 N1 . 2.363(3)
La2 N2 . 2.416(3)
La2 N5 . 2.641(3)
La2 C24 . 2.767(4)
La2 C12 . 2.883(4)
O2 C54 . 1.347(5)
N1 C12 . 1.382(5)
N2 C24 . 1.383(5)
N5 C32 . 1.350(5)
N5 C36 . 1.355(5)
N6 C34 . 1.355(5)
N6 C38 . 1.453(5)
N6 C37 . 1.458(5)
N3 C1 . 1.330(17)
N3 C5 . 1.339(16)
C1 C2 . 1.384(10)
C2 C3 . 1.394(15)
C3 N4 . 1.32(3)
C3 C4 . 1.399(16)
C4 C5 . 1.377(11)
N4 C6 . 1.35(2)
N4 C7 . 1.65(2)
N3A C5A . 1.339(16)
N3A C1A . 1.349(17)
C1A C2A . 1.380(14)
C2A C3A . 1.418(18)
C3A C4A . 1.413(19)
C3A N4A . 1.44(4)
C4A C5A . 1.373(13)
N4A C7A . 1.29(3)
N4A C6A . 1.53(3)
N3B C1B . 1.37(5)
N3B C5B . 1.38(5)
C1B C2B . 1.35(3)
C2B C3B . 1.37(3)
C3B C4B . 1.37(3)
C3B N4B . 1.39(3)
C4B C5B . 1.34(3)
N4B C6B . 1.47(3)
N4B C7B . 1.49(4)
C8 C9 . 1.385(6)
C8 C13 . 1.386(5)
C9 C10 . 1.374(6)
C10 C11 . 1.396(6)
C11 C12 . 1.442(5)
C11 C14 . 1.514(6)
C12 C13 . 1.433(5)
C13 C17 . 1.513(5)
C14 C16 . 1.528(5)
C14 C15 . 1.529(6)
C17 C18 . 1.521(6)
C17 C19 . 1.529(6)
C20 C21 . 1.381(6)
C20 C25 . 1.385(6)
C21 C22 . 1.380(6)
C22 C23 . 1.386(6)
C23 C24 . 1.441(5)
C23 C26 . 1.513(6)
C24 C25 . 1.440(5)
C25 C29 . 1.517(6)
C26 C28 . 1.524(5)
C26 C27 . 1.529(6)
C29 C31 . 1.516(6)
C29 C30 . 1.525(6)
C32 C33 . 1.360(5)
C33 C34 . 1.405(5)
C34 C35 . 1.419(6)
C35 C36 . 1.360(5)
O1 C39 . 1.369(15)
C39 C44 . 1.407(13)
C39 C40 . 1.446(15)
C40 C41 . 1.397(14)
C40 C45 . 1.530(14)
C41 C42 . 1.382(13)
C42 C43 . 1.383(13)
C42 C49 . 1.526(13)
C43 C44 . 1.397(13)
C44 C50 . 1.525(15)
C45 C47 . 1.526(15)
C45 C46 . 1.539(15)
C45 C48 . 1.548(16)
C50 C52 . 1.520(13)
C50 C51 . 1.546(14)
C50 C53 . 1.563(15)
O1A C39A . 1.32(2)
C39A C40A . 1.41(2)
C39A C44A . 1.438(17)
C40A C41A . 1.389(17)
C40A C45A . 1.540(17)
C41A C42A . 1.381(17)
C42A C43A . 1.408(18)
C42A C49A . 1.522(17)
C43A C44A . 1.393(18)
C44A C50A . 1.56(2)
C45A C47A . 1.538(19)
C45A C48A . 1.55(2)
C45A C46A . 1.556(19)
C50A C51A . 1.523(17)
C50A C53A . 1.526(19)
C50A C52A . 1.538(16)
C54 C55 . 1.415(5)
C54 C59 . 1.427(5)
C55 C56 . 1.394(5)
C55 C60 . 1.556(5)
C56 C57 . 1.384(6)
C57 C58 . 1.393(5)
C57 C64 . 1.508(6)
C58 C59 . 1.385(5)
C59 C65 . 1.542(5)
C60 C63 . 1.535(6)
C60 C62 . 1.538(6)
C60 C61 . 1.540(5)
C65 C67 . 1.532(5)
C65 C68 . 1.543(5)
C65 C66 . 1.550(5)
C1S C2S . 1.293(8)
C1S C3S 3_756 1.392(8)
C2S C3S . 1.386(9)
C3S C1S 3_756 1.392(8)
C4S C5S . 1.39
C4S C9S . 1.39
C5S C6S . 1.39
C6S C7S . 1.39
C7S C8S . 1.39
C8S C9S . 1.39
C9L C8L . 1.39
C9L C4L . 1.39
C8L C7L . 1.39
C7L C6L . 1.39
C6L C5L . 1.39
C5L C4L . 1.39
